(E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid

C17H28F3NO4 — CID 135804705

IUPAC(E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid
SMILESCCCCCC/C=C/[C@@H]([C@H](NC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F
InChIInChI=1S/C17H28F3NO4/c1-5-6-7-8-9-10-11-12(17(18,19)20)13(14(22)23)21-15(24)25-16(2,3)4/h10-13H,5-9H2,1-4H3,(H,21,24)(H,22,23)/b11-10+/t12-,13-/m0/s1
InChIKeyVAFRRMMXOPUJIX-QFEHZMRISA-N
MW367.41 g/mol
LogP4.67
Rot. Bonds9

About (E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid

(E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid (PubChem CID 135804705) has the molecular formula C17H28F3NO4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid.

Molecular Properties

Compound Name(E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid
PubChem CID135804705
Molecular FormulaC17H28F3NO4
Molecular Weight367.41 g/mol
Exact Mass367.20
IUPAC Name(E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid
SMILESCCCCCC/C=C/[C@@H]([C@H](NC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F
InChIInChI=1S/C17H28F3NO4/c1-5-6-7-8-9-10-11-12(17(18,19)20)13(14(22)23)21-15(24)25-16(2,3)4/h10-13H,5-9H2,1-4H3,(H,21,24)(H,22,23)/b11-10+/t12-,13-/m0/s1
InChIKeyVAFRRMMXOPUJIX-QFEHZMRISA-N
XLogP4.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate
CID 101167968
tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
CID 58517092
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
CID 176669874
tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate
CID 10665908
(E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
CID 159462683
[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate
CID 75213135
tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate
CID 44551220
tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate
CID 101033038
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid
CID 175560019
tert-butyl N-[(Z)-1-(4-hydroxyphenyl)non-3-en-2-yl]carbamate
CID 147005725
tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid?
The IUPAC name of (E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid (CID 135804705) is (E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid.
What is the SMILES notation for (E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid?
The canonical SMILES for (E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid is CCCCCC/C=C/[C@@H]([C@H](NC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F.
What is the InChIKey of (E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid?
The InChIKey is VAFRRMMXOPUJIX-QFEHZMRISA-N. The full InChI is InChI=1S/C17H28F3NO4/c1-5-6-7-8-9-10-11-12(17(18,19)20)13(14(22)23)21-15(24)25-16(2,3)4/h10-13H,5-9H2,1-4H3,(H,21,24)(H,22,23)/b11-10+/t12-,13-/m0/s1.
What are the key properties of (E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid?
(E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid has a molecular weight of 367.41 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid is sourced from PubChem (CID 135804705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).